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MMsINC code: MMs01825514

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

o1cccc1C(=O)N1CCN(CC1)C(C(=O)c1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C20H21N3O3/c1-14(19(24)16-13-21-17-6-3-2-5-15(16)17)22-8-10-23(11-9-22)20(25)18-7-4-12-26-18/h2-7,12-14,21H,8-11H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.524 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -3.93968	SlogP: 2.7901	Reactive groups: 0

Topological Properties
Globularity: 0.0493276	Sterimol/B1: 2.07234	Sterimol/B2: 2.54771	Sterimol/B3: 4.41325
Sterimol/B4: 6.48851	Sterimol/L: 19.5293

Surface and Volume Properties
Accessible surface: 604.073	Positive charged surface: 361.78	Negative charged surface: 236.83	Volume: 336.625
Hydrophobic surface: 488.171	Hydrophilic surface: 115.902

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01825515
IBS-ZINC02293077